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Entry
CA00925                                                            

Classification
Carotenoid Name
Bacterioruberin diglucoside
IUPAC name (2S,2'S)-2,2'-Bis-(3-glucosyloxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Formula
C62H96O14
Molecular Weight 
1065.388 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C62H96O14/c1-41(23-17-25-43(3)27-19-29-45(5)31-33-47(61(11,12)71)35-37-59(7,8)75-57-55(69)53(67)51(65)49(39-63)73-57)21-15-16-22-42(2)24-18-26-44(4)28-20-30-46(6)32-34-48(62(13,14)72)36-38-60(9,10)76-58-56(70)54(68)52(66)50(40-64)74-58/h15-34,47-58,63-72H,35-40H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47?,48?,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+/m1/s1
InChIKey
AAKNSFWYMCEXOJ-VNLCNEPDSA-N
Canonical SMILES
OC[C@H]1O[C@@H](OC(CCC(C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(O)(C)C)CCC(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
11.434
Hydrogen Bond donors
(Lipinski's definition)
10
Hydrogen Bond Acceptors
(Lipinski's definition)
14
LipinskiFailures
4
Complexity of molecule
0.279
Number of heavy atoms
76
TPSA
(Topological Polar Surface Area) 
239.220 Å2
Source organisms
Halophilic bacterium strain BOS 66 (Ref.335) - Halophilic bacteria
References
  • Ref.335 : Arpin, N.; Liaaen-Jensen, S.; Trouilloud, M., Acta Chemica Scandinavica, 26(1972), Pages: 2526-2528, "Bacterial Carotenoids. XXXIX. C5O-Carotenoids 10. Bacterioruberin Mono- and Diglucoside.".
  • CAS
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